tert-butyl N-[(1S)-2-phenyl-1-({[(1r,4r)-4-{[2-(1H-indol-3-yl)ethyl]carbamoyl}cyclohexyl]methyl}carbamoyl)ethyl]carbamate

• ChemBase编号: 212968
• 分子式: C32H42N4O4
• 平均质量: 546.70028
• 单一同位素质量: 546.32060584
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)NCCc2c[nH]c3c2cccc3)CC1)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)NCCc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C32H42N4O4/c1-32(2,3)40-31(39)36-28(19-22-9-5-4-6-10-22)30(38)35-20-23-13-15-24(16-14-23)29(37)33-18-17-25-21-34-27-12-8-7-11-26(25)27/h4-12,21,23-24,28,34H,13-20H2,1-3H3,(H,33,37)(H,35,38)(H,36,39)/t23-,24-,28-/m0/s1
• InChIKey: IFYVVGCPNFVOGV-QONNDPFASA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-2-phenyl-1-({[(1r,4r)-4-{[2-(1H-indol-3-yl)ethyl]carbamoyl}cyclohexyl]methyl}carbamoyl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-2-phenyl-1-({[(1r,4r)-4-{[2-(1H-indol-3-yl)ethyl]carbamoyl}cyclohexyl]methyl}carbamoyl)ethyl]carbamate

登记号

• PubChem SID: 164268878
• PubChem CID: 16404776

理论计算性质

• Acid pKa: 13.616275
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 4.8521013
• LogD (pH = 7.4): 4.852103
• Log P: 4.852103
• 摩尔折射率: 155.8661 cm^3
• 极化性: 61.86319 Å^3
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds